1-(morpholin-4-yl)cyclobutane-1-carboxylic acid

• ChemBase ID: 246006
• Molecular Formular: C9H15NO3
• Molecular Mass: 185.2203
• Monoisotopic Mass: 185.10519335
• SMILES: C1(N2CCOCC2)(C(=O)O)CCC1
• Canonical SMILES: OC(=O)C1(CCC1)N1CCOCC1
• InChI: InChI=1S/C9H15NO3/c11-8(12)9(2-1-3-9)10-4-6-13-7-5-10/h1-7H2,(H,11,12)
• InChIKey: DXXVTCOQZWFRLO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(morpholin-4-yl)cyclobutane-1-carboxylic acid
• IUPAC Traditional name: 1-(morpholin-4-yl)cyclobutane-1-carboxylic acid
• Synonyms: 1-(morpholin-4-yl)cyclobutane-1-carboxylic acid

Database IDs

• MDL Number: MFCD16744859
• PubChem SID: 164301916
• PubChem CID: 62389657

CALCULATED PROPERTIES

• Acid pKa: 3.0701728
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.8320475
• LogD (pH = 7.4): -2.3467176
• Log P: -1.8243899
• Molar Refractivity: 46.9992 cm^3
• Polarizability: 18.629583 Å^3
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 209 - 211°C
• Hydrophobicity(logP): 0.847

Product Information

• Purity: 95%